FastROCS Cluster Heads

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Product-based/FastROCS

  • Role-based/Computational Chemist

  • Solution-based/Virtual-screening/Target Preparation

  • Task-based/Data Science/Clustering

Description

Takes a set of input conformers and identifies cluster head with a sphere exclusion algorithm and TanimotoCombo distances

Promoted Parameters

Title in user interface (promoted name)

Inputs

Input Conformer Dataset (input_conformer_dataset): Dataset containing molecules with conformers to process.

  • Required

  • Type: data_source

Read Limit (read_limit): If specified reading from the dataset will stop once this number of records areread from the dataset

  • Type: integer

Outputs

Cluster Heads Dataset (cluster_heads_dataset): Dataset containing the output clusters

  • Required

  • Type: dataset_out

  • Default: Cluster Heads

Options

Tanimto Combo Cutoff (tanimto_combo_cutoff): The Tanimoto Combo value used as a cutoff value for the considering two conformers to be in the same group.

  • Required

  • Type: decimal

  • Default: 1.2

Stage Cluster Conf Limit (stage_cluster_conf_limit): Prior to the final stage the number of conformers to process before switching to filtering step of the following stage.

  • Type: integer

  • Default: 1000000

Stage cluster Limit (stage_cluster_limit): Prior to the final stage the number of cluster to process before switching to filtering step of the following stage.

  • Type: integer

  • Default: 20000

Input Fields

Input Molecule Field (input_molecule_field): Field on the input records holding molecules with conformers to cluster. If novalue is specified the primary molecule field will be used.

  • Type: field_parameter::mol

Output Fields

Output Cluster Head Field (output_cluster_head_field): Field on the output records holding the cluster head conformers. If no value is specified the primary molecule field will be used.

  • Type: field_parameter::mol

Development

Serial GPU Instance Type (serial_gpu_instance_type): Instance type for the serial FastROCS GPU instances.

  • Type: string

Parallel GPU Instance Types (parallel_gpu_instance_types): Instance type for the parallel FastROCS GPU instances.

  • Type: string

Filter Item Count (filter_item_count): Item count of the parallel filter cube

  • Type: integer

  • Default: 1

Catch exceptions (catch_exceptions): If Off exception handling will be disabled for this cube.

  • Type: boolean

  • Default: True

  • Choices: [True, False]

Catch exceptions (parallel_catch_exception_methods): Specifies which methods of a parallel cube an exception will be caught and emitted to the exception port if the port is connected. If the exception port is connected to an exception handler this will stop the floe

  • Type: string

  • Default: [‘begin’]

  • Choices: [‘begin’, ‘process’, ‘end’]

Enable cube timing report (time_all_cubes): If true this cube will emit timing information to the timing_data port.

  • Type: boolean

  • Default: True

  • Choices: [True, False]